[1-Hydroxy-6,6,9a-trimethyl-8-(2-methylbut-2-enoyloxy)-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-7-yl] 2-methylpent-2-enoate

Details

• Internal ID: 959d455b-0fbd-4080-aafe-a876cdbd9d59
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: [1-hydroxy-6,6,9a-trimethyl-8-(2-methylbut-2-enoyloxy)-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-7-yl] 2-methylpent-2-enoate
• InChI: InChI=1S/C26H38O6/c1-8-10-16(4)23(28)32-21-18(31-22(27)15(3)9-2)13-26(7)19(25(21,5)6)12-11-17-14-30-24(29)20(17)26/h9-11,18-21,24,29H,8,12-14H2,1-7H3
• InChI Key: OFSKLNUEVQSAIH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈O₆
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.26683893 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.48
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.5363	53.63%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8524	85.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8644	86.44%
OATP1B3 inhibitior	+	0.9101	91.01%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.7864	78.64%
BSEP inhibitior	+	0.9824	98.24%
P-glycoprotein inhibitior	+	0.8447	84.47%
P-glycoprotein substrate	-	0.6146	61.46%
CYP3A4 substrate	+	0.6596	65.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8828	88.28%
CYP3A4 inhibition	+	0.6358	63.58%
CYP2C9 inhibition	-	0.6217	62.17%
CYP2C19 inhibition	-	0.7583	75.83%
CYP2D6 inhibition	-	0.9306	93.06%
CYP1A2 inhibition	-	0.8053	80.53%
CYP2C8 inhibition	-	0.5589	55.89%
CYP inhibitory promiscuity	-	0.5547	55.47%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5683	56.83%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9499	94.99%
Skin irritation	-	0.5197	51.97%
Skin corrosion	-	0.9475	94.75%
Ames mutagenesis	+	0.5176	51.76%
Human Ether-a-go-go-Related Gene inhibition	-	0.4197	41.97%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.5774	57.74%
skin sensitisation	-	0.8438	84.38%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.5976	59.76%
Acute Oral Toxicity (c)	III	0.6353	63.53%
Estrogen receptor binding	+	0.7962	79.62%
Androgen receptor binding	+	0.6190	61.90%
Thyroid receptor binding	+	0.5802	58.02%
Glucocorticoid receptor binding	+	0.7568	75.68%
Aromatase binding	+	0.5879	58.79%
PPAR gamma	+	0.7244	72.44%
Honey bee toxicity	-	0.6072	60.72%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5255	52.55%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.34%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.32%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.84%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	95.29%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.71%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.07%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.05%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.70%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.29%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.08%	95.56%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	82.69%	80.00%
CHEMBL3401	O75469	Pregnane X receptor	81.75%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.43%	95.89%

Plants that contains it

• Persicaria glabra

Cross-Links

• PubChem: 85135539
• LOTUS: LTS0121402
• wikiData: Q105191370